2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid

C23H42O5 — CID 70041250

IUPAC2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCC(CC(O)CO)C1(C(=O)O)CCO1
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-21(25)19-24)23(22(26)27)16-17-28-23/h9-10,20-21,24-25H,2-8,11-19H2,1H3,(H,26,27)/b10-9-
InChIKeyUBINBALRKHCIBB-KTKRTIGZSA-N
MW398.58 g/mol
LogP4.85
Rot. Bonds18

About 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid

2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid (PubChem CID 70041250) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid
PubChem CID70041250
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCC(CC(O)CO)C1(C(=O)O)CCO1
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-21(25)19-24)23(22(26)27)16-17-28-23/h9-10,20-21,24-25H,2-8,11-19H2,1H3,(H,26,27)/b10-9-
InChIKeyUBINBALRKHCIBB-KTKRTIGZSA-N
XLogP4.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid?
The IUPAC name of 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid (CID 70041250) is 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid.
What is the SMILES notation for 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid?
The canonical SMILES for 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid is CCCCCCCC/C=C\CCCCCC(CC(O)CO)C1(C(=O)O)CCO1.
What is the InChIKey of 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid?
The InChIKey is UBINBALRKHCIBB-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-21(25)19-24)23(22(26)27)16-17-28-23/h9-10,20-21,24-25H,2-8,11-19H2,1H3,(H,26,27)/b10-9-.
What are the key properties of 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid?
2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid has a molecular weight of 398.58 g/mol, XLogP of 4.85, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1,2-dihydroxynonadec-10-en-4-yl]oxetane-2-carboxylic acid is sourced from PubChem (CID 70041250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).